2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(furan-3-yl)acetic acid

• ChemBase ID: 854412
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 291.06622099
• SMILES: N1(C(c2cocc2)C(=O)O)Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: OC(=O)C(c1cocc1)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C15H14ClNO3/c16-13-3-1-2-10-8-17(6-4-12(10)13)14(15(18)19)11-5-7-20-9-11/h1-3,5,7,9,14H,4,6,8H2,(H,18,19)
• InChIKey: UKHQPADIJUVEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(furan-3-yl)acetic acid
• IUPAC Traditional name: (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)(furan-3-yl)acetic acid
• Synonyms: (5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)(3-furyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5014298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45202175
• LogD (pH = 7.4): 0.27501082
• Log P: 0.45401624
• Molar Refractivity: 75.671 cm^3
• Polarizability: 29.118988 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -6.18
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3